Molecule

ID:29872

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3
InChIKey
CJCXZTWYOFENDL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncn(c1N)Cc1ccccc1
Isomeric Smiles
c1(c(ncn1Cc1ccccc1)C(=O)OCC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0024261
LogD (pH = 7.4)
2.254671
Log P
2.2594252
Molar Refractivity
68.8777
Polarizability
25.917439
Polar Surface Area
70.14
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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